PubChemLite - Medicarpin 3-o-(6'-malonylgluclside) (C25H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O

InChI

InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)

InChIKey

BQAJKXKYTQTBDK-UHFFFAOYSA-N

Compound name

3-oxo-3-[[3,4,5-trihydroxy-6-[(9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]oxan-2-yl]methoxy]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	519.14974	211.7
[M+Na]+	541.13168	214.5
[M-H]-	517.13518	217.1
[M+NH4]+	536.17628	214.9
[M+K]+	557.10562	217.6
[M+H-H2O]+	501.13972	204.7
[M+HCOO]-	563.14066	215.6
[M+CH3COO]-	577.15631	241.3
[M+Na-2H]-	539.11713	210.8
[M]+	518.14191	217.3
[M]-	518.14301	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14974

211.7

[M+Na]+

541.13168

214.5

[M-H]-

517.13518

217.1

[M+NH4]+

536.17628

214.9

[M+K]+

557.10562

217.6

[M+H-H2O]+

501.13972

204.7

[M+HCOO]-

563.14066

215.6

[M+CH3COO]-

577.15631

241.3

[M+Na-2H]-

539.11713

210.8

[M]+

518.14191

217.3

[M]-

518.14301

217.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Medicarpin 3-o-(6'-malonylgluclside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe